A revised CHARMM-type molecular mechanics potential-energy function has been developed
for use in the dynamical simulation of simple carbohydrates in aqueous solution. Atomic …

We have identified a family of highly selective allosteric modulators of the group I metabotropic
glutamate receptor subtype 5 (mGluR5). This family of closely related analogs exerts a …

… We believed that the N-methylation was changing the conformation to twist the peptide
backbone, thereby slightly weakening the key H-bonding interactions (13) with the PCSK9 β-…

We found that N-{4-chloro-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-hydroxybenzamide
(CPPHA), is a potent and selective positive allosteric modulator of the …

Membrane bound P-glycoprotein (Pgp) acts as an active transport pump. It plays a major
role as a cause of multidrug resistance (MDR) and acts as a component of the blood-brain …

… should be amenable to N-methylation. Our earlier N-methyl scan had suggested that N-methylation
at … different nature of this bicyclic structure, we decided to attempt N-methylation here. …

Background: Inhibition of PCSK9 (proprotein convertase subtilisin/kexin type 9)-low density
lipoprotein receptor interaction with injectable monoclonal antibodies or small interfering …

Traditionally, computing the binding affinities of proteins to even relatively small and rigid
ligands by free-energy methods has been challenging due to large computational costs and …

Nodulisporic acids D, E, and F (7−12) are the newest members of a family of nontremorogenic
indole-diterpenoids that are potent, orally bioavailable, antiflea agents derived from a …

This Letter describes, for the first time, the synthesis and SAR, developed through an iterative
analog library approach, that led to the discovery of the positive allosteric modulator (PAM) …